Crystallography Open Database

Information card for entry 7240560

Preview

Coordinates	7240560.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H9 N O2 S
Calculated formula	C14 H9 N O2 S
SMILES	s1c2ccccc2c(N(=O)=O)c1c1ccccc1
Title of publication	K2S2O8-mediated radical cyclisation of 2-alkynylthioanisoles or -selenoanisoles: a green and regioselective route to 3-nitrobenzothiophenes and benzoselenophenes
Authors of publication	Lu, Shi-Chao; Wu, Botao; Zhang, Shi-Peng; Gong, Ya-Ling; Xu, Shu
Journal of publication	RSC Advances
Year of publication	2020
Journal volume	10
Journal issue	32
Pages of publication	19083 - 19087
a	6.207 ± 0.0002 Å
b	17.4113 ± 0.0006 Å
c	10.8693 ± 0.0004 Å
α	90°
β	99.503 ± 0.001°
γ	90°
Cell volume	1158.55 ± 0.07 Å³
Cell temperature	178 ± 2 K
Ambient diffraction temperature	178.27 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0558
Residual factor for significantly intense reflections	0.0543
Weighted residual factors for significantly intense reflections	0.1424
Weighted residual factors for all reflections included in the refinement	0.1441
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
257998 (current)	2020-10-06	cif/ Updating files of 7240560 Original log message: Adding full bibliography for 7240560.cif.	7240560.cif
252203	2020-05-20	cif/ Adding structures of 7240560 via cif-deposit CGI script.	7240560.cif